N-benzyl-N-[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-1,2,3,4,5,6,7,8-octahydroanthracene-9-sulfonamide

C30H35NO3S — CID 10907097

IUPACN-benzyl-N-[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-1,2,3,4,5,6,7,8-octahydroanthracene-9-sulfonamide
SMILESC[C@@H]([C@H](O)c1ccccc1)N(Cc1ccccc1)S(=O)(=O)c1c2c(cc3c1CCCC3)CCCC2
InChIInChI=1S/C30H35NO3S/c1-22(29(32)24-14-6-3-7-15-24)31(21-23-12-4-2-5-13-23)35(33,34)30-27-18-10-8-16-25(27)20-26-17-9-11-19-28(26)30/h2-7,12-15,20,22,29,32H,8-11,16-19,21H2,1H3/t22-,29-/m0/s1
InChIKeyZVNCKHUYTJKCML-ZTOMLWHTSA-N
MW489.68 g/mol
LogP5.76
Rot. Bonds7

About N-benzyl-N-[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-1,2,3,4,5,6,7,8-octahydroanthracene-9-sulfonamide

N-benzyl-N-[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-1,2,3,4,5,6,7,8-octahydroanthracene-9-sulfonamide (PubChem CID 10907097) has the molecular formula C30H35NO3S and a molecular weight of 489.68 g/mol. Its IUPAC name is N-benzyl-N-[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-1,2,3,4,5,6,7,8-octahydroanthracene-9-sulfonamide.

Molecular Properties

Compound NameN-benzyl-N-[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-1,2,3,4,5,6,7,8-octahydroanthracene-9-sulfonamide
PubChem CID10907097
Molecular FormulaC30H35NO3S
Molecular Weight489.68 g/mol
Exact Mass489.23
IUPAC NameN-benzyl-N-[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-1,2,3,4,5,6,7,8-octahydroanthracene-9-sulfonamide
SMILESC[C@@H]([C@H](O)c1ccccc1)N(Cc1ccccc1)S(=O)(=O)c1c2c(cc3c1CCCC3)CCCC2
InChIInChI=1S/C30H35NO3S/c1-22(29(32)24-14-6-3-7-15-24)31(21-23-12-4-2-5-13-23)35(33,34)30-27-18-10-8-16-25(27)20-26-17-9-11-19-28(26)30/h2-7,12-15,20,22,29,32H,8-11,16-19,21H2,1H3/t22-,29-/m0/s1
InChIKeyZVNCKHUYTJKCML-ZTOMLWHTSA-N
XLogP5.76
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.68
LogP ≤ 55.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-1,2,3,4,5,6,7,8-octahydroanthracene-9-sulfonamide?
The IUPAC name of N-benzyl-N-[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-1,2,3,4,5,6,7,8-octahydroanthracene-9-sulfonamide (CID 10907097) is N-benzyl-N-[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-1,2,3,4,5,6,7,8-octahydroanthracene-9-sulfonamide.
What is the SMILES notation for N-benzyl-N-[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-1,2,3,4,5,6,7,8-octahydroanthracene-9-sulfonamide?
The canonical SMILES for N-benzyl-N-[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-1,2,3,4,5,6,7,8-octahydroanthracene-9-sulfonamide is C[C@@H]([C@H](O)c1ccccc1)N(Cc1ccccc1)S(=O)(=O)c1c2c(cc3c1CCCC3)CCCC2.
What is the InChIKey of N-benzyl-N-[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-1,2,3,4,5,6,7,8-octahydroanthracene-9-sulfonamide?
The InChIKey is ZVNCKHUYTJKCML-ZTOMLWHTSA-N. The full InChI is InChI=1S/C30H35NO3S/c1-22(29(32)24-14-6-3-7-15-24)31(21-23-12-4-2-5-13-23)35(33,34)30-27-18-10-8-16-25(27)20-26-17-9-11-19-28(26)30/h2-7,12-15,20,22,29,32H,8-11,16-19,21H2,1H3/t22-,29-/m0/s1.
What are the key properties of N-benzyl-N-[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-1,2,3,4,5,6,7,8-octahydroanthracene-9-sulfonamide?
N-benzyl-N-[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-1,2,3,4,5,6,7,8-octahydroanthracene-9-sulfonamide has a molecular weight of 489.68 g/mol, XLogP of 5.76, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-1,2,3,4,5,6,7,8-octahydroanthracene-9-sulfonamide is sourced from PubChem (CID 10907097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).